Project name: Sirius_3

Status: done

Started: 2025-02-24 07:42:17
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Chain sequence(s) A: LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLVCQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHIVKIVSRKSLGVQNVYDIGVEKDHNFLLAMALHQMKELLLAMCLLIWKGKPPRNLSHGWEVGD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:40)
Show buried residues

Minimal score value
-4.1654
Maximal score value
2.958
Average score
-0.9371
Total score value
-209.9074

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 L A 2.2616
2 I A 1.8892
3 V A 2.2808
4 T A 0.7232
5 Q A -0.9521
6 T A -0.7588
7 M A -1.2599
8 K A -2.0469
9 G A -1.3435
10 L A -1.2058
11 D A -1.5298
12 I A -1.5317
13 Q A -2.0972
14 K A -2.6180
15 V A 0.0000
16 A A -1.5692
17 G A -1.2761
18 T A -0.9234
19 W A 0.0000
20 Y A -0.7004
21 S A 0.0000
22 L A 0.0000
23 A A 0.0000
24 M A 0.0000
25 A A 0.0000
26 A A 0.0000
27 S A -0.8676
28 D A -0.9950
29 I A -0.0270
30 S A -0.4577
31 L A -0.3770
32 L A 0.0000
33 D A -1.8255
34 A A -0.8026
35 Q A -0.7034
36 S A -1.7444
37 A A 0.0000
38 P A -0.8450
39 L A 0.0000
40 R A -0.7087
41 V A 0.0000
42 Y A 0.0000
43 V A 0.0000
44 E A -1.5435
45 E A -1.8912
46 L A 0.0000
47 K A -2.0415
48 P A 0.0000
49 T A -1.6821
50 P A -1.4852
51 E A -2.5653
52 G A 0.0000
53 D A -2.5000
54 L A 0.0000
55 E A -1.3079
56 I A 0.0000
57 L A -1.6722
58 L A 0.0000
59 Q A -1.7057
60 K A 0.0000
61 W A 0.0000
62 E A -3.5868
63 N A -3.4926
64 D A -3.6837
65 E A -3.6761
66 C A -2.1769
67 A A -1.9765
68 Q A -2.2615
69 K A -2.0013
70 K A -2.1806
71 I A 0.0000
72 I A -0.6884
73 A A 0.0000
74 E A -3.3128
75 K A -3.2753
76 T A -2.0705
77 K A -1.6420
78 I A -0.4266
79 P A -0.8744
80 A A 0.0000
81 V A 0.0000
82 F A 0.0000
83 K A -2.2792
84 I A 0.0000
85 D A -2.3518
86 A A -1.4128
87 L A -0.8351
88 N A -1.9240
89 E A 0.0000
90 N A -1.5539
91 K A -1.6140
92 V A 0.0000
93 L A 0.0000
94 V A 0.0000
95 L A 0.0000
96 D A -1.0309
97 T A 0.0000
98 D A -1.5093
99 Y A -1.9731
100 K A -2.8729
101 K A -2.9734
102 Y A 0.0000
103 L A 0.0000
104 L A 0.0000
105 F A 0.0000
106 C A 0.0000
107 M A 0.0000
108 E A -0.9448
109 N A -2.0270
110 S A -1.3647
111 A A -2.0645
112 E A -2.9820
113 P A -2.6081
114 E A -3.3562
115 Q A -2.6777
116 S A -1.8211
117 L A 0.0000
118 V A 0.0000
119 C A 0.0000
120 Q A 0.0000
121 C A 0.0000
122 L A 0.0000
123 V A 0.0000
124 R A -1.5548
125 T A -1.4426
126 P A -1.7189
127 E A -2.2348
128 V A -1.3135
129 D A -2.5053
130 D A -3.4084
131 E A -3.8196
132 A A 0.0000
133 L A -2.6792
134 E A -4.1654
135 K A -3.6173
136 F A 0.0000
137 D A -3.6044
138 K A -3.6260
139 A A -2.4148
140 L A 0.0000
141 K A -2.6091
142 A A -0.8336
143 L A -0.4524
144 P A -0.5829
145 M A -0.9110
146 H A -1.1475
147 I A -1.1789
148 R A -1.8730
149 L A -0.9865
150 S A -0.6135
151 F A 0.0000
152 N A -1.5673
153 P A -1.7605
154 T A -1.9377
155 Q A -2.0285
156 L A 0.0000
157 E A -3.3080
158 E A -3.1041
159 Q A -1.8973
160 C A 0.0000
161 H A -1.6667
162 I A -0.1045
163 V A 1.0808
164 K A 0.2080
165 I A 0.9558
166 V A 1.3122
167 S A -0.6430
168 R A -1.9491
169 K A -2.2832
170 S A -1.0842
171 L A -0.1708
172 G A 0.1613
173 V A 0.7632
174 Q A -0.6738
175 N A -2.0201
176 V A -0.9467
177 Y A -0.8338
178 D A -1.2176
179 I A 1.1198
180 G A -0.7280
181 V A -1.2079
182 E A -2.8439
183 K A -3.6505
184 D A -3.4195
185 H A -2.4462
186 N A -1.0871
187 F A 1.4153
188 L A 2.4645
189 L A 2.8804
190 A A 1.4635
191 M A 0.8642
192 A A -0.3623
193 L A -0.4038
194 H A -1.9544
195 Q A -1.8909
196 M A 0.0000
197 K A -1.9284
198 E A -1.5999
199 L A 0.7740
200 L A 1.8540
201 L A 1.7212
202 A A 1.7855
203 M A 2.4986
204 C A 2.4724
205 L A 2.8851
206 L A 2.9580
207 I A 1.4593
208 W A 1.1565
209 K A -1.0988
210 G A -1.6405
211 K A -2.5478
212 P A -2.0808
213 P A -2.1300
214 R A -3.1864
215 N A -2.3948
216 L A -1.2898
217 S A -0.6606
218 H A -0.5476
219 G A 0.0000
220 W A -0.5953
221 E A -1.3928
222 V A -0.2583
223 G A -0.9512
224 D A -1.4642
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Laboratory of Theory of Biopolymers 2018